USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HE2:sc= -0.131 K(o=-0.13,f=-0.93) USER MOD Single : A 4 HIS : no HD1:sc= -0.0653 X(o=-0.065,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.16 (180deg=-1.02) USER MOD Single : A 15 THR OG1 : rot 129:sc= 0.796 USER MOD Single : A 17 HIS : no HD1:sc= -0.03 X(o=-0.03,f=-0.12) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.857 14.276 -1.399 1.00 0.00 N ATOM 2 CA PHE A 1 -1.622 13.453 -1.553 1.00 0.00 C ATOM 3 C PHE A 1 -1.179 12.906 -0.193 1.00 0.00 C ATOM 4 O PHE A 1 -0.961 11.722 -0.031 1.00 0.00 O ATOM 5 CB PHE A 1 -0.574 14.415 -2.112 1.00 0.00 C ATOM 6 CG PHE A 1 -0.197 13.992 -3.513 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.944 14.446 -4.606 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.898 13.144 -3.718 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.595 14.053 -5.904 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.246 12.752 -5.015 1.00 0.00 C ATOM 11 CZ PHE A 1 0.500 13.206 -6.108 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.148 14.642 -2.328 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.619 13.688 -1.004 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.666 15.072 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.776 12.594 -2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.967 15.432 -2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 1 0.309 14.420 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.789 15.099 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.474 12.792 -2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.171 14.404 -6.748 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.091 12.098 -5.173 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.769 12.903 -7.109 1.00 0.00 H new ATOM 23 N PHE A 2 -1.043 13.759 0.785 1.00 0.00 N ATOM 24 CA PHE A 2 -0.612 13.287 2.133 1.00 0.00 C ATOM 25 C PHE A 2 -1.349 11.999 2.503 1.00 0.00 C ATOM 26 O PHE A 2 -0.804 11.121 3.143 1.00 0.00 O ATOM 27 CB PHE A 2 -0.994 14.417 3.089 1.00 0.00 C ATOM 28 CG PHE A 2 0.257 15.102 3.587 1.00 0.00 C ATOM 29 CD1 PHE A 2 1.078 14.463 4.524 1.00 0.00 C ATOM 30 CD2 PHE A 2 0.593 16.374 3.112 1.00 0.00 C ATOM 31 CE1 PHE A 2 2.238 15.097 4.985 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.753 17.009 3.574 1.00 0.00 C ATOM 33 CZ PHE A 2 2.575 16.371 4.510 1.00 0.00 C ATOM 0 H PHE A 2 -1.211 14.762 0.710 1.00 0.00 H new ATOM 0 HA PHE A 2 0.454 13.064 2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.637 15.136 2.581 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.563 14.020 3.930 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.817 13.481 4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.041 16.866 2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.873 14.604 5.706 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.013 17.991 3.208 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.469 16.861 4.866 1.00 0.00 H new ATOM 43 N HIS A 3 -2.584 11.880 2.108 1.00 0.00 N ATOM 44 CA HIS A 3 -3.358 10.648 2.437 1.00 0.00 C ATOM 45 C HIS A 3 -2.998 9.521 1.466 1.00 0.00 C ATOM 46 O HIS A 3 -3.135 8.354 1.776 1.00 0.00 O ATOM 47 CB HIS A 3 -4.826 11.046 2.277 1.00 0.00 C ATOM 48 CG HIS A 3 -5.669 10.237 3.224 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.215 9.058 3.795 1.00 0.00 N ATOM 50 CD2 HIS A 3 -6.939 10.424 3.709 1.00 0.00 C ATOM 51 CE1 HIS A 3 -6.198 8.586 4.583 1.00 0.00 C ATOM 52 NE2 HIS A 3 -7.271 9.380 4.568 1.00 0.00 N ATOM 0 H HIS A 3 -3.093 12.582 1.571 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.143 10.282 3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.950 12.110 2.480 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.150 10.878 1.250 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -4.303 8.627 3.645 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.583 11.255 3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.128 7.675 5.158 1.00 0.00 H new ATOM 60 N HIS A 4 -2.539 9.859 0.292 1.00 0.00 N ATOM 61 CA HIS A 4 -2.175 8.804 -0.697 1.00 0.00 C ATOM 62 C HIS A 4 -0.793 8.233 -0.379 1.00 0.00 C ATOM 63 O HIS A 4 -0.569 7.041 -0.461 1.00 0.00 O ATOM 64 CB HIS A 4 -2.161 9.512 -2.050 1.00 0.00 C ATOM 65 CG HIS A 4 -3.568 9.643 -2.565 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.852 10.166 -3.817 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.782 9.324 -2.007 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.188 10.146 -3.970 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.803 9.643 -2.896 1.00 0.00 N ATOM 0 H HIS A 4 -2.400 10.818 -0.025 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.875 7.969 -0.682 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.706 10.497 -1.951 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.554 8.950 -2.760 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.922 8.891 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.701 10.494 -4.854 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.806 9.519 -2.758 1.00 0.00 H new ATOM 77 N ILE A 5 0.134 9.072 -0.013 1.00 0.00 N ATOM 78 CA ILE A 5 1.500 8.569 0.315 1.00 0.00 C ATOM 79 C ILE A 5 1.413 7.624 1.512 1.00 0.00 C ATOM 80 O ILE A 5 1.994 6.557 1.523 1.00 0.00 O ATOM 81 CB ILE A 5 2.330 9.814 0.660 1.00 0.00 C ATOM 82 CG1 ILE A 5 1.988 10.293 2.073 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.014 10.930 -0.333 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.794 11.544 2.401 1.00 0.00 C ATOM 0 H ILE A 5 0.008 10.080 0.074 1.00 0.00 H new ATOM 0 HA ILE A 5 1.951 8.016 -0.509 1.00 0.00 H new ATOM 0 HB ILE A 5 3.389 9.560 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.922 10.506 2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.207 9.508 2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.604 11.813 -0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.259 10.599 -1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.953 11.175 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.548 11.882 3.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.858 11.316 2.345 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.553 12.330 1.685 1.00 0.00 H new ATOM 96 N PHE A 6 0.682 8.015 2.514 1.00 0.00 N ATOM 97 CA PHE A 6 0.537 7.150 3.717 1.00 0.00 C ATOM 98 C PHE A 6 -0.260 5.894 3.361 1.00 0.00 C ATOM 99 O PHE A 6 -0.189 4.889 4.039 1.00 0.00 O ATOM 100 CB PHE A 6 -0.230 8.003 4.729 1.00 0.00 C ATOM 101 CG PHE A 6 0.556 8.092 6.013 1.00 0.00 C ATOM 102 CD1 PHE A 6 0.749 6.947 6.793 1.00 0.00 C ATOM 103 CD2 PHE A 6 1.089 9.319 6.425 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.475 7.028 7.986 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.816 9.400 7.618 1.00 0.00 C ATOM 106 CZ PHE A 6 2.008 8.255 8.399 1.00 0.00 C ATOM 0 H PHE A 6 0.176 8.900 2.553 1.00 0.00 H new ATOM 0 HA PHE A 6 1.498 6.820 4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.400 9.001 4.325 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.210 7.566 4.920 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.338 6.001 6.474 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.939 10.203 5.822 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.624 6.144 8.588 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.229 10.346 7.936 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.567 8.318 9.321 1.00 0.00 H new ATOM 116 N ARG A 7 -1.016 5.943 2.299 1.00 0.00 N ATOM 117 CA ARG A 7 -1.813 4.750 1.897 1.00 0.00 C ATOM 118 C ARG A 7 -0.913 3.717 1.219 1.00 0.00 C ATOM 119 O ARG A 7 -0.597 2.688 1.783 1.00 0.00 O ATOM 120 CB ARG A 7 -2.851 5.279 0.920 1.00 0.00 C ATOM 121 CG ARG A 7 -4.203 4.634 1.218 1.00 0.00 C ATOM 122 CD ARG A 7 -5.327 5.611 0.867 1.00 0.00 C ATOM 123 NE ARG A 7 -6.030 4.987 -0.286 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.954 5.531 -1.470 1.00 0.00 C ATOM 125 NH1 ARG A 7 -4.828 6.046 -1.880 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.004 5.561 -2.244 1.00 0.00 N ATOM 0 H ARG A 7 -1.116 6.757 1.693 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.275 4.255 2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.926 6.363 1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.548 5.059 -0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.313 3.715 0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.262 4.359 2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.002 5.756 1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.930 6.592 0.604 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.572 4.133 -0.151 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.007 6.024 -1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.769 6.471 -2.805 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.885 5.159 -1.924 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.944 5.986 -3.169 1.00 0.00 H new ATOM 140 N ALA A 8 -0.497 3.985 0.012 1.00 0.00 N ATOM 141 CA ALA A 8 0.385 3.021 -0.706 1.00 0.00 C ATOM 142 C ALA A 8 1.446 2.457 0.244 1.00 0.00 C ATOM 143 O ALA A 8 1.484 1.272 0.510 1.00 0.00 O ATOM 144 CB ALA A 8 1.042 3.839 -1.819 1.00 0.00 C ATOM 0 H ALA A 8 -0.730 4.831 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.171 2.169 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.709 3.199 -2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.272 4.245 -2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.613 4.657 -1.380 1.00 0.00 H new ATOM 150 N ILE A 9 2.306 3.293 0.760 1.00 0.00 N ATOM 151 CA ILE A 9 3.360 2.794 1.690 1.00 0.00 C ATOM 152 C ILE A 9 2.747 1.831 2.711 1.00 0.00 C ATOM 153 O ILE A 9 3.284 0.775 2.982 1.00 0.00 O ATOM 154 CB ILE A 9 3.909 4.041 2.385 1.00 0.00 C ATOM 155 CG1 ILE A 9 5.017 3.634 3.359 1.00 0.00 C ATOM 156 CG2 ILE A 9 2.786 4.736 3.157 1.00 0.00 C ATOM 157 CD1 ILE A 9 5.993 2.688 2.656 1.00 0.00 C ATOM 0 H ILE A 9 2.325 4.297 0.579 1.00 0.00 H new ATOM 0 HA ILE A 9 4.145 2.247 1.168 1.00 0.00 H new ATOM 0 HB ILE A 9 4.311 4.724 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.545 4.518 3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.586 3.145 4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.180 5.624 3.651 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.995 5.026 2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.382 4.054 3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.782 2.398 3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.460 1.798 2.321 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.433 3.193 1.796 1.00 0.00 H new ATOM 169 N VAL A 10 1.623 2.180 3.274 1.00 0.00 N ATOM 170 CA VAL A 10 0.979 1.276 4.268 1.00 0.00 C ATOM 171 C VAL A 10 0.472 0.012 3.570 1.00 0.00 C ATOM 172 O VAL A 10 0.714 -1.094 4.011 1.00 0.00 O ATOM 173 CB VAL A 10 -0.187 2.081 4.842 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.151 1.140 5.566 1.00 0.00 C ATOM 175 CG2 VAL A 10 0.349 3.119 5.830 1.00 0.00 C ATOM 0 H VAL A 10 1.124 3.050 3.089 1.00 0.00 H new ATOM 0 HA VAL A 10 1.669 0.955 5.048 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.713 2.586 4.032 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.982 1.715 5.975 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.533 0.399 4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.626 0.634 6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.481 3.694 6.240 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.875 2.613 6.640 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.036 3.791 5.315 1.00 0.00 H new ATOM 185 N HIS A 11 -0.227 0.169 2.478 1.00 0.00 N ATOM 186 CA HIS A 11 -0.745 -1.021 1.745 1.00 0.00 C ATOM 187 C HIS A 11 0.409 -1.956 1.375 1.00 0.00 C ATOM 188 O HIS A 11 0.208 -3.108 1.046 1.00 0.00 O ATOM 189 CB HIS A 11 -1.401 -0.455 0.485 1.00 0.00 C ATOM 190 CG HIS A 11 -2.889 -0.371 0.686 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.778 -1.161 -0.024 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.659 0.407 1.516 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.019 -0.844 0.386 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.004 0.107 1.324 1.00 0.00 N ATOM 0 H HIS A 11 -0.461 1.070 2.062 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.446 -1.603 2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.997 0.533 0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.175 -1.090 -0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.278 1.140 2.212 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.919 -1.303 0.003 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.806 0.523 1.797 1.00 0.00 H new ATOM 202 N VAL A 12 1.620 -1.469 1.425 1.00 0.00 N ATOM 203 CA VAL A 12 2.786 -2.330 1.076 1.00 0.00 C ATOM 204 C VAL A 12 3.137 -3.245 2.250 1.00 0.00 C ATOM 205 O VAL A 12 2.899 -4.436 2.218 1.00 0.00 O ATOM 206 CB VAL A 12 3.932 -1.356 0.801 1.00 0.00 C ATOM 207 CG1 VAL A 12 5.096 -2.103 0.153 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.445 -0.255 -0.135 1.00 0.00 C ATOM 0 H VAL A 12 1.852 -0.512 1.692 1.00 0.00 H new ATOM 0 HA VAL A 12 2.581 -2.972 0.220 1.00 0.00 H new ATOM 0 HB VAL A 12 4.267 -0.914 1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.912 -1.407 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.443 -2.889 0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.766 -2.547 -0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.260 0.441 -0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.109 -0.697 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.617 0.279 0.331 1.00 0.00 H new ATOM 218 N ALA A 13 3.705 -2.694 3.285 1.00 0.00 N ATOM 219 CA ALA A 13 4.078 -3.527 4.466 1.00 0.00 C ATOM 220 C ALA A 13 2.850 -4.260 5.013 1.00 0.00 C ATOM 221 O ALA A 13 2.835 -5.469 5.125 1.00 0.00 O ATOM 222 CB ALA A 13 4.611 -2.532 5.497 1.00 0.00 C ATOM 0 H ALA A 13 3.928 -1.702 3.366 1.00 0.00 H new ATOM 0 HA ALA A 13 4.814 -4.291 4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.908 -3.067 6.399 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.474 -2.008 5.085 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.832 -1.811 5.743 1.00 0.00 H new ATOM 228 N LYS A 14 1.820 -3.536 5.358 1.00 0.00 N ATOM 229 CA LYS A 14 0.595 -4.192 5.901 1.00 0.00 C ATOM 230 C LYS A 14 0.215 -5.407 5.050 1.00 0.00 C ATOM 231 O LYS A 14 0.270 -6.534 5.501 1.00 0.00 O ATOM 232 CB LYS A 14 -0.494 -3.121 5.824 1.00 0.00 C ATOM 233 CG LYS A 14 -1.751 -3.620 6.541 1.00 0.00 C ATOM 234 CD LYS A 14 -2.382 -2.470 7.327 1.00 0.00 C ATOM 235 CE LYS A 14 -2.189 -2.709 8.827 1.00 0.00 C ATOM 236 NZ LYS A 14 -2.994 -3.924 9.129 1.00 0.00 N ATOM 0 H LYS A 14 1.773 -2.520 5.288 1.00 0.00 H new ATOM 0 HA LYS A 14 0.741 -4.555 6.918 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.143 -2.197 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.722 -2.893 4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.464 -4.013 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.497 -4.439 7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.925 -1.524 7.037 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.444 -2.396 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.138 -2.861 9.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.531 -1.854 9.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.436 -3.824 10.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.734 -4.038 8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.375 -4.760 9.126 1.00 0.00 H new ATOM 250 N THR A 15 -0.175 -5.187 3.824 1.00 0.00 N ATOM 251 CA THR A 15 -0.561 -6.331 2.946 1.00 0.00 C ATOM 252 C THR A 15 0.592 -7.323 2.824 1.00 0.00 C ATOM 253 O THR A 15 0.469 -8.469 3.195 1.00 0.00 O ATOM 254 CB THR A 15 -0.844 -5.712 1.592 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.535 -4.481 1.763 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.689 -6.672 0.758 1.00 0.00 C ATOM 0 H THR A 15 -0.243 -4.266 3.392 1.00 0.00 H new ATOM 0 HA THR A 15 -1.418 -6.874 3.345 1.00 0.00 H new ATOM 0 HB THR A 15 0.097 -5.523 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.082 -3.778 1.252 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.892 -6.226 -0.216 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.148 -7.609 0.622 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.631 -6.868 1.271 1.00 0.00 H new ATOM 264 N ILE A 16 1.714 -6.897 2.306 1.00 0.00 N ATOM 265 CA ILE A 16 2.861 -7.837 2.181 1.00 0.00 C ATOM 266 C ILE A 16 3.008 -8.601 3.490 1.00 0.00 C ATOM 267 O ILE A 16 3.168 -9.804 3.506 1.00 0.00 O ATOM 268 CB ILE A 16 4.085 -6.956 1.925 1.00 0.00 C ATOM 269 CG1 ILE A 16 3.954 -6.287 0.555 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.350 -7.816 1.952 1.00 0.00 C ATOM 271 CD1 ILE A 16 4.897 -5.084 0.484 1.00 0.00 C ATOM 0 H ILE A 16 1.883 -5.950 1.968 1.00 0.00 H new ATOM 0 HA ILE A 16 2.731 -8.565 1.380 1.00 0.00 H new ATOM 0 HB ILE A 16 4.149 -6.192 2.700 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.195 -6.999 -0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.925 -5.967 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.221 -7.187 1.769 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.445 -8.293 2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.286 -8.581 1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.805 -4.606 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.635 -4.369 1.264 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.924 -5.418 0.629 1.00 0.00 H new ATOM 283 N HIS A 17 2.924 -7.911 4.590 1.00 0.00 N ATOM 284 CA HIS A 17 3.025 -8.600 5.901 1.00 0.00 C ATOM 285 C HIS A 17 1.760 -9.426 6.126 1.00 0.00 C ATOM 286 O HIS A 17 1.772 -10.419 6.826 1.00 0.00 O ATOM 287 CB HIS A 17 3.136 -7.482 6.938 1.00 0.00 C ATOM 288 CG HIS A 17 3.727 -8.032 8.207 1.00 0.00 C ATOM 289 ND1 HIS A 17 5.007 -8.563 8.255 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.228 -8.139 9.481 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.232 -8.963 9.520 1.00 0.00 C ATOM 292 NE2 HIS A 17 4.178 -8.728 10.308 1.00 0.00 N ATOM 0 H HIS A 17 2.790 -6.901 4.637 1.00 0.00 H new ATOM 0 HA HIS A 17 3.877 -9.277 5.961 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.760 -6.675 6.553 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.152 -7.057 7.137 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.246 -7.815 9.794 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.151 -9.418 9.857 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.090 -8.936 11.303 1.00 0.00 H new ATOM 300 N ARG A 18 0.670 -9.035 5.517 1.00 0.00 N ATOM 301 CA ARG A 18 -0.587 -9.817 5.682 1.00 0.00 C ATOM 302 C ARG A 18 -0.550 -11.030 4.752 1.00 0.00 C ATOM 303 O ARG A 18 -0.941 -12.120 5.118 1.00 0.00 O ATOM 304 CB ARG A 18 -1.715 -8.862 5.289 1.00 0.00 C ATOM 305 CG ARG A 18 -3.067 -9.509 5.601 1.00 0.00 C ATOM 306 CD ARG A 18 -4.188 -8.671 4.981 1.00 0.00 C ATOM 307 NE ARG A 18 -5.164 -8.455 6.086 1.00 0.00 N ATOM 308 CZ ARG A 18 -6.105 -7.559 5.962 1.00 0.00 C ATOM 309 NH1 ARG A 18 -5.878 -6.463 5.289 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.272 -7.757 6.512 1.00 0.00 N ATOM 0 H ARG A 18 0.598 -8.213 4.917 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.723 -10.188 6.698 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.616 -7.923 5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.651 -8.624 4.227 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.096 -10.524 5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.207 -9.582 6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.808 -7.723 4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.651 -9.190 4.142 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.097 -9.008 6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.966 -6.307 4.860 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.613 -5.763 5.192 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.449 -8.612 7.039 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.007 -7.057 6.415 1.00 0.00 H new ATOM 324 N LEU A 19 -0.062 -10.848 3.557 1.00 0.00 N ATOM 325 CA LEU A 19 0.026 -11.989 2.609 1.00 0.00 C ATOM 326 C LEU A 19 1.206 -12.875 3.006 1.00 0.00 C ATOM 327 O LEU A 19 1.158 -14.084 2.889 1.00 0.00 O ATOM 328 CB LEU A 19 0.255 -11.353 1.237 1.00 0.00 C ATOM 329 CG LEU A 19 -1.084 -10.875 0.670 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.869 -9.597 -0.143 1.00 0.00 C ATOM 331 CD2 LEU A 19 -1.670 -11.961 -0.234 1.00 0.00 C ATOM 0 H LEU A 19 0.280 -9.957 3.197 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.867 -12.614 2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.946 -10.515 1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.712 -12.075 0.561 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.773 -10.671 1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.823 -9.258 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.451 -8.823 0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.180 -9.799 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.624 -11.622 -0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.980 -12.164 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.824 -12.872 0.345 1.00 0.00 H new ATOM 343 N VAL A 20 2.261 -12.279 3.490 1.00 0.00 N ATOM 344 CA VAL A 20 3.443 -13.085 3.912 1.00 0.00 C ATOM 345 C VAL A 20 3.102 -13.890 5.170 1.00 0.00 C ATOM 346 O VAL A 20 3.616 -14.970 5.385 1.00 0.00 O ATOM 347 CB VAL A 20 4.544 -12.063 4.205 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.623 -12.702 5.084 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.175 -11.603 2.889 1.00 0.00 C ATOM 0 H VAL A 20 2.356 -11.271 3.612 1.00 0.00 H new ATOM 0 HA VAL A 20 3.752 -13.799 3.149 1.00 0.00 H new ATOM 0 HB VAL A 20 4.111 -11.209 4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.405 -11.971 5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.179 -13.033 6.023 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.055 -13.558 4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.959 -10.875 3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.604 -12.461 2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.412 -11.145 2.260 1.00 0.00 H new ATOM 359 N THR A 21 2.241 -13.373 6.006 1.00 0.00 N ATOM 360 CA THR A 21 1.876 -14.115 7.247 1.00 0.00 C ATOM 361 C THR A 21 0.844 -15.199 6.931 1.00 0.00 C ATOM 362 O THR A 21 0.719 -16.178 7.640 1.00 0.00 O ATOM 363 CB THR A 21 1.282 -13.060 8.183 1.00 0.00 C ATOM 364 OG1 THR A 21 1.053 -13.637 9.461 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.039 -12.546 7.609 1.00 0.00 C ATOM 0 H THR A 21 1.777 -12.473 5.884 1.00 0.00 H new ATOM 0 HA THR A 21 2.734 -14.617 7.695 1.00 0.00 H new ATOM 0 HB THR A 21 1.980 -12.228 8.279 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.674 -12.962 10.062 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.459 -11.795 8.278 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.138 -12.101 6.630 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.739 -13.375 7.509 1.00 0.00 H new ATOM 373 N GLY A 22 0.103 -15.034 5.870 1.00 0.00 N ATOM 374 CA GLY A 22 -0.919 -16.054 5.508 1.00 0.00 C ATOM 375 C GLY A 22 -1.949 -15.434 4.563 1.00 0.00 C ATOM 376 O GLY A 22 -2.775 -14.671 5.036 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.894 -15.732 3.381 1.00 0.00 O ATOM 0 H GLY A 22 0.162 -14.236 5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.441 -16.909 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.412 -16.425 6.407 1.00 0.00 H new TER 381 GLY A 22